2-(3-chloropyridin-2-yl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 416684
• 分子式: C17H22ClN3O
• 平均质量: 319.82908
• 单一同位素质量: 319.14514002
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(c2ncccc2Cl)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)c1ncccc1Cl)CC1CC1
• InChI: InChI=1S/C17H22ClN3O/c18-14-3-1-8-19-15(14)21-10-7-17(12-21)6-2-9-20(16(17)22)11-13-4-5-13/h1,3,8,13H,2,4-7,9-12H2
• InChIKey: DEEWFWQZGSGKSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloropyridin-2-yl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(3-chloropyridin-2-yl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(3-chloro-2-pyridinyl)-7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7306406
• LogD (pH = 7.4): 2.7937346
• Log P: 2.7946057
• 摩尔折射率: 88.0029 cm^3
• 极化性: 33.589706 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: 2.95
• LOG S: -4.05
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3