9-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 775803
• 分子式: C21H29N3O2S
• 平均质量: 387.53886
• 单一同位素质量: 387.19804818
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CSCC1CC1)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1)CSCC1CC1
• InChI: InChI=1S/C21H29N3O2S/c25-19-3-6-21(16-24(19)13-17-4-9-22-10-5-17)7-11-23(12-8-21)20(26)15-27-14-18-1-2-18/h4-5,9-10,18H,1-3,6-8,11-16H2
• InChIKey: KFLCPTQESDUMRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[(cyclopropylmethyl)thio]acetyl}-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9891779
• LogD (pH = 7.4): 1.0971621
• Log P: 1.0987818
• 摩尔折射率: 108.3485 cm^3
• 极化性: 42.1889 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.12
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6