9-(cyclopropylmethyl)-1-methyl-4-(3-methyl-1H-pyrazole-5-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 580540
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCN(C(=O)CC3)CC2CC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C19H29N5O2/c1-14-11-16(21-20-14)18(26)24-10-9-22(2)19(13-24)6-5-17(25)23(8-7-19)12-15-3-4-15/h11,15H,3-10,12-13H2,1-2H3,(H,20,21)
• InChIKey: MNPMMCYGUDCDKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-(3-methyl-1H-pyrazole-5-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-(5-methyl-2H-pyrazole-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 9.846985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2479594
• LogD (pH = 7.4): -0.60091704
• Log P: -0.22947228
• 摩尔折射率: 100.6891 cm^3
• 极化性: 38.093662 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.1
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3