8-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 726662
• 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)CN(C(=O)CSCC1CC1)CCC2)Cc1ccncc1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)Cc1ccncc1)CSCC1CC1
• InChI: InChI=1S/C21H29N3O2S/c25-19-4-8-21(16-24(19)12-17-5-9-22-10-6-17)7-1-11-23(15-21)20(26)14-27-13-18-2-3-18/h5-6,9-10,18H,1-4,7-8,11-16H2
• InChIKey: PLFHRXCJQUJKHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-2-(pyridin-4-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-{[(cyclopropylmethyl)thio]acetyl}-2-(pyridin-4-ylmethyl)-2,8-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): 1.1450853
• LogD (pH = 7.4): 1.2530696
• Log P: 1.2546892
• 摩尔折射率: 108.1945 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: 1.76
• LOG S: -2.23
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6