4-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 781527
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(n(C2CC2)ccc1)C(=O)N1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)C(=O)c1cccn1C1CC1
• InChI: InChI=1S/C19H28N4O2/c1-20-11-9-19(8-7-17(20)24)14-22(13-12-21(19)2)18(25)16-4-3-10-23(16)15-5-6-15/h3-4,10,15H,5-9,11-14H2,1-2H3
• InChIKey: SKIZZIMKDTZXTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-cyclopropyl-1H-pyrrole-2-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(1-cyclopropylpyrrole-2-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): -1.8390263
• LogD (pH = 7.4): -0.13938363
• Log P: 0.32352102
• 摩尔折射率: 97.3349 cm^3
• 极化性: 37.132565 Å^3
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: -0.41
• LOG S: -2.67
• 极化表面积: 48.79 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3