N-cyclopropyl-2-{2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}acetamide

• ChemBase编号: 827120
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: N1(C2CC2)CC(CC2(C1)CCN(CC(=O)NC1CC1)CC2)c1ccccc1
• Canonical SMILES: O=C(NC1CC1)CN1CCC2(CC1)CN(CC(C2)c1ccccc1)C1CC1
• InChI: InChI=1S/C23H33N3O/c27-22(24-20-6-7-20)16-25-12-10-23(11-13-25)14-19(18-4-2-1-3-5-18)15-26(17-23)21-8-9-21/h1-5,19-21H,6-17H2,(H,24,27)
• InChIKey: SCXQGGCNSWDEJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}acetamide
• IUPAC传统名: N-cyclopropyl-2-{2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}acetamide
• 别名: N-cyclopropyl-2-(2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.425791
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1334915
• LogD (pH = 7.4): -0.30191016
• Log P: 2.3512356
• 摩尔折射率: 109.3172 cm^3
• 极化性: 42.91792 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.68
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5