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

• ChemBase编号: 446037
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: c1(c(nn(c1)CC)C)CN1CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: CCn1cc(c(n1)C)CN1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C21H35N5O/c1-4-26-15-19(17(2)22-26)14-24-12-11-23(3)21(16-24)8-7-20(27)25(10-9-21)13-18-5-6-18/h15,18H,4-14,16H2,1-3H3
• InChIKey: WEIMPBQMRYIPET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-4-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-4-[(1-ethyl-3-methyl-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): -2.0863647
• LogD (pH = 7.4): -0.3946976
• Log P: 0.97441494
• 摩尔折射率: 120.4471 cm^3
• 极化性: 42.1949 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: 1.12
• LOG S: -2.88
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5