ethyl 5-[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

• ChemBase编号: 388332
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: c1(c(c(c([nH]1)C)C(=O)OCC)C)C(=O)N1CC2(CN(CC3CC3)CCC2)CC1
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)N1CCC2(C1)CCCN(C2)CC1CC1
• InChI: InChI=1S/C22H33N3O3/c1-4-28-21(27)18-15(2)19(23-16(18)3)20(26)25-11-9-22(14-25)8-5-10-24(13-22)12-17-6-7-17/h17,23H,4-14H2,1-3H3
• InChIKey: NCWLRNYGCOZQPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• IUPAC传统名: ethyl 5-[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• 别名: ethyl 5-{[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-2,4-dimethyl-1H-pyrrole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 11.109504
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7423494
• LogD (pH = 7.4): 0.4353001
• Log P: 2.4802022
• 摩尔折射率: 111.2545 cm^3
• 极化性: 42.117294 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -5.35
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4