9-(cyclopropylmethyl)-4-[2-(1H-imidazol-1-yl)acetyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 528028
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: N1(C(=O)Cn2cncc2)CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: O=C(N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C)Cn1ccnc1
• InChI: InChI=1S/C19H29N5O2/c1-21-10-11-24(18(26)13-22-9-7-20-15-22)14-19(21)5-4-17(25)23(8-6-19)12-16-2-3-16/h7,9,15-16H,2-6,8,10-14H2,1H3
• InChIKey: GXULWZTWDBPSOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-4-[2-(1H-imidazol-1-yl)acetyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-[2-(imidazol-1-yl)acetyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-(1H-imidazol-1-ylacetyl)-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): -3.3442903
• LogD (pH = 7.4): -1.1806742
• Log P: -0.65942115
• 摩尔折射率: 99.2126 cm^3
• 极化性: 38.381916 Å^3
• 极化表面积: 61.68 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: 4
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.33
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4