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

• ChemBase编号: 677091
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(cncc1)C)CC2)CC1CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCN(CC2)Cc1ccncc1C
• InChI: InChI=1S/C20H29N3O/c1-16-12-21-9-5-18(16)14-22-10-7-20(8-11-22)6-4-19(24)23(15-20)13-17-2-3-17/h5,9,12,17H,2-4,6-8,10-11,13-15H2,1H3
• InChIKey: TYFVCRKDXMLHDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-[(3-methylpyridin-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-[(3-methylpyridin-4-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-[(3-methylpyridin-4-yl)methyl]-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): -1.254345
• LogD (pH = 7.4): 0.40958434
• Log P: 1.8755121
• 摩尔折射率: 96.5891 cm^3
• 极化性: 37.52399 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -1.84
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4