9-(cyclopropylmethyl)-1-methyl-4-[(2-methylpyrimidin-5-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 497607
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: N1(C(=O)CCC2(N(CCN(C2)Cc2cnc(nc2)C)C)CC1)CC1CC1
• Canonical SMILES: Cc1ncc(cn1)CN1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C20H31N5O/c1-16-21-11-18(12-22-16)13-24-10-9-23(2)20(15-24)6-5-19(26)25(8-7-20)14-17-3-4-17/h11-12,17H,3-10,13-15H2,1-2H3
• InChIKey: PEUAJZSWMJVEEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-[(2-methylpyrimidin-5-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-[(2-methylpyrimidin-5-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-[(2-methylpyrimidin-5-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5067334
• LogD (pH = 7.4): -0.7442933
• Log P: 0.501422
• 摩尔折射率: 103.4923 cm^3
• 极化性: 39.998928 Å^3
• 极化表面积: 52.57 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: 5
• 质子供体: 0
• Log P: -0.09
• LOG S: -3.04
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4