N-[(2R,3R)-2-methoxy-1'-(pyridin-4-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 461302
• 分子式: C23H29N3O2S
• 平均质量: 411.56026
• 单一同位素质量: 411.19804818
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(CC2)Cc1ccncc1
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1ccncc1
• InChI: InChI=1S/C23H29N3O2S/c1-28-22-21(25-20(27)16-29-2)18-5-3-4-6-19(18)23(22)9-13-26(14-10-23)15-17-7-11-24-12-8-17/h3-8,11-12,21-22H,9-10,13-16H2,1-2H3,(H,25,27)/t21-,22+/m1/s1
• InChIKey: LAJDDDFUBKSLQK-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-(pyridin-4-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-(pyridin-4-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-[(2R*,3R*)-2-methoxy-1'-(4-pyridinylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.015645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.71696794
• LogD (pH = 7.4): 1.0593635
• Log P: 2.1367607
• 摩尔折射率: 117.9992 cm^3
• 极化性: 46.146618 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.71
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4