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

• ChemBase编号: 355440
• 分子式: C22H31N3O2S
• 平均质量: 401.56544
• 单一同位素质量: 401.21369825
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)CSCC1CC1)CC2)CCc1cnccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1)CSCC1CC1
• InChI: InChI=1S/C22H31N3O2S/c26-20-5-7-22(17-25(20)11-6-18-2-1-10-23-14-18)8-12-24(13-9-22)21(27)16-28-15-19-3-4-19/h1-2,10,14,19H,3-9,11-13,15-17H2
• InChIKey: WDSDWUXYVKANRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{2-[(cyclopropylmethyl)sulfanyl]acetyl}-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[(cyclopropylmethyl)thio]acetyl}-2-(2-pyridin-3-ylethyl)-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): 1.2965623
• LogD (pH = 7.4): 1.3861376
• Log P: 1.387443
• 摩尔折射率: 113.1035 cm^3
• 极化性: 44.03112 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -2.68
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7