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

• ChemBase编号: 411504
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(nn(cc1)C)C(=O)N1CC2(N(CC1)C)CCN(C(=O)CC2)CC1CC1
• Canonical SMILES: Cn1ccc(n1)C(=O)N1CCN(C2(C1)CCC(=O)N(CC2)CC1CC1)C
• InChI: InChI=1S/C19H29N5O2/c1-21-11-12-24(18(26)16-6-9-22(2)20-16)14-19(21)7-5-17(25)23(10-8-19)13-15-3-4-15/h6,9,15H,3-5,7-8,10-14H2,1-2H3
• InChIKey: OAZBLFGCFBEQOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(cyclopropylmethyl)-1-methyl-4-(1-methyl-1H-pyrazole-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-(cyclopropylmethyl)-1-methyl-4-(1-methylpyrazole-3-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-(cyclopropylmethyl)-1-methyl-4-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-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): -1.7086623
• LogD (pH = 7.4): -0.094916984
• Log P: 0.22868283
• 摩尔折射率: 111.0641 cm^3
• 极化性: 38.095596 Å^3
• 极化表面积: 61.68 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: 0
• Log P: -0.65
• LOG S: -2.58
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3