2-methoxy-N-[(2R,3R)-2-methoxy-1'-[2-(1H-1,2,4-triazol-1-yl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide

• ChemBase编号: 482515
• 分子式: C26H29N5O4
• 平均质量: 475.53956
• 单一同位素质量: 475.22195443
• SMILES: C12(c3c([C@@H](NC(=O)c4c(OC)cccc4)[C@@H]1OC)cccc3)CCN(C(=O)Cn1ncnc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccc2OC)c2c(C31CCN(CC3)C(=O)Cn1ncnc1)cccc2
• InChI: InChI=1S/C26H29N5O4/c1-34-21-10-6-4-8-19(21)25(33)29-23-18-7-3-5-9-20(18)26(24(23)35-2)11-13-30(14-12-26)22(32)15-31-17-27-16-28-31/h3-10,16-17,23-24H,11-15H2,1-2H3,(H,29,33)/t23-,24+/m1/s1
• InChIKey: BKQMXEKXALBLTA-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(2R,3R)-2-methoxy-1'-[2-(1H-1,2,4-triazol-1-yl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• IUPAC传统名: 2-methoxy-N-[(2R,3R)-2-methoxy-1'-[2-(1,2,4-triazol-1-yl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• 别名: 2-methoxy-N-[(2R*,3R*)-2-methoxy-1'-(1H-1,2,4-triazol-1-ylacetyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 14.1784315
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3554934
• LogD (pH = 7.4): 1.3556955
• Log P: 1.3556981
• 摩尔折射率: 142.0446 cm^3
• 极化性: 49.673603 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.68
• LOG S: -4.26
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 4