2-(cyclopropylmethyl)-8-[(4-methoxypyridin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 618651
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1nccc(c1)OC)CCC2)CC1CC1
• Canonical SMILES: COc1ccnc(c1)CN1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C20H29N3O2/c1-25-18-6-9-21-17(11-18)13-22-10-2-7-20(14-22)8-5-19(24)23(15-20)12-16-3-4-16/h6,9,11,16H,2-5,7-8,10,12-15H2,1H3
• InChIKey: ARQZHVIKNNCISY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-[(4-methoxypyridin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-[(4-methoxypyridin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-[(4-methoxy-2-pyridinyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2930169
• LogD (pH = 7.4): 1.2103279
• Log P: 1.4417988
• 摩尔折射率: 97.3349 cm^3
• 极化性: 38.272205 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.21
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5