9-(cyclopropylmethyl)-4-[3-(1H-imidazol-1-yl)propyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 394084
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: N1(C(=O)CCC2(N(CCN(C2)CCCn2cncc2)C)CC1)CC1CC1
• Canonical SMILES: O=C1CCC2(CCN1CC1CC1)CN(CCCn1ccnc1)CCN2C
• InChI: InChI=1S/C20H33N5O/c1-22-13-14-23(9-2-10-24-12-8-21-17-24)16-20(22)6-5-19(26)25(11-7-20)15-18-3-4-18/h8,12,17-18H,2-7,9-11,13-16H2,1H3
• InChIKey: GZJDPMLLHIICDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-4-[3-(1H-imidazol-1-yl)propyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-[3-(imidazol-1-yl)propyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-[3-(1H-imidazol-1-yl)propyl]-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): -3.4662814
• LogD (pH = 7.4): -1.631578
• Log P: 0.3007903
• 摩尔折射率: 104.3969 cm^3
• 极化性: 40.443645 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.4
• LOG S: -2.16
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6