9-(cyclopropylmethyl)-1-methyl-4-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 778476
• 分子式: C20H34N6O
• 平均质量: 374.52356
• 单一同位素质量: 374.27940974
• SMILES: c1(n(cnn1)C(C)C)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCN2C)Cc1nncn1C(C)C
• InChI: InChI=1S/C20H34N6O/c1-16(2)26-15-21-22-18(26)13-24-11-10-23(3)20(14-24)7-6-19(27)25(9-8-20)12-17-4-5-17/h15-17H,4-14H2,1-3H3
• InChIKey: VQXZARXGGPDJSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-1-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): -2.859335
• LogD (pH = 7.4): -1.1155434
• Log P: 0.049680594
• 摩尔折射率: 108.7657 cm^3
• 极化性: 41.40703 Å^3
• 极化表面积: 57.5 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: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.94
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5