7-methyl-3-[2-(pyrrolidin-3-yl)benzoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 643508
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)c1c(C3CNCC3)cccc1)CC2
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)C(=O)c1ccccc1C1CNCC1
• InChI: InChI=1S/C21H30N4O2/c1-24-12-4-10-23-20(27)21(24)8-13-25(14-9-21)19(26)18-6-3-2-5-17(18)16-7-11-22-15-16/h2-3,5-6,16,22H,4,7-15H2,1H3,(H,23,27)
• InChIKey: QZEFQRFCMSVHAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-[2-(pyrrolidin-3-yl)benzoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 7-methyl-3-[2-(pyrrolidin-3-yl)benzoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 7-methyl-3-[2-(3-pyrrolidinyl)benzoyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 13.969228
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.4042087
• LogD (pH = 7.4): -3.3240168
• Log P: 0.047793053
• 摩尔折射率: 106.8636 cm^3
• 极化性: 40.93871 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.64
• LOG S: -2.67
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2