N-[(2R,3R)-1'-(1,3-benzothiazol-2-ylmethyl)-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide

• ChemBase编号: 643535
• 分子式: C28H35N3O3S
• 平均质量: 493.6608
• 单一同位素质量: 493.239913
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OCCOC)cccc3)CCN(Cc1nc3c(s1)cccc3)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)Cc1nc3c(s1)cccc3)cccc2
• InChI: InChI=1S/C28H35N3O3S/c1-19(2)27(32)30-25-20-8-4-5-9-21(20)28(26(25)34-17-16-33-3)12-14-31(15-13-28)18-24-29-22-10-6-7-11-23(22)35-24/h4-11,19,25-26H,12-18H2,1-3H3,(H,30,32)/t25-,26+/m1/s1
• InChIKey: BACNLVQXWPNQLT-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(1,3-benzothiazol-2-ylmethyl)-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• IUPAC传统名: N-[(2R,3R)-1'-(1,3-benzothiazol-2-ylmethyl)-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• 别名: N-[(2R*,3R*)-1'-(1,3-benzothiazol-2-ylmethyl)-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.240967
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5502748
• LogD (pH = 7.4): 3.3239148
• Log P: 4.1507974
• 摩尔折射率: 138.3185 cm^3
• 极化性: 55.498333 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.71
• LOG S: -5.48
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6