2-(cyclopropylmethyl)-9-(2-methylpyridin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 731217
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: N1(C(=O)CCC2(C1)CCN(c1cc(ncc1)C)CC2)CC1CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCN(CC2)c1ccnc(c1)C
• InChI: InChI=1S/C19H27N3O/c1-15-12-17(5-9-20-15)21-10-7-19(8-11-21)6-4-18(23)22(14-19)13-16-2-3-16/h5,9,12,16H,2-4,6-8,10-11,13-14H2,1H3
• InChIKey: GTGAXYKVRBDORG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-(2-methylpyridin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-(2-methylpyridin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-(2-methylpyridin-4-yl)-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): 0.21212591
• LogD (pH = 7.4): 0.40492022
• Log P: 1.6601081
• 摩尔折射率: 92.0253 cm^3
• 极化性: 35.29134 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.55
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3