9-(cyclopropylmethyl)-1-methyl-4-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 822091
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: n1(ncc(c1)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1)C(C)C
• Canonical SMILES: CC(n1ncc(c1)CN1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C)C
• InChI: InChI=1S/C21H35N5O/c1-17(2)26-15-19(12-22-26)13-24-11-10-23(3)21(16-24)7-6-20(27)25(9-8-21)14-18-4-5-18/h12,15,17-18H,4-11,13-14,16H2,1-3H3
• InChIKey: ODVNTNIUGRWWFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-[(1-isopropylpyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7764138
• LogD (pH = 7.4): -0.074437186
• Log P: 1.2596198
• 摩尔折射率: 120.2744 cm^3
• 极化性: 42.27514 Å^3
• 极化表面积: 44.61 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: 1.0
• LOG S: -2.78
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5