6-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 365960
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: C1(C2(C1)CCN(C(=O)/C=C/c1ccc(cc1)OC)CC2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N1CCC2(CC1)CC2C(=O)N(Cc1nonc1C)C
• InChI: InChI=1S/C23H28N4O4/c1-16-20(25-31-24-16)15-26(2)22(29)19-14-23(19)10-12-27(13-11-23)21(28)9-6-17-4-7-18(30-3)8-5-17/h4-9,19H,10-15H2,1-3H3/b9-6+
• InChIKey: KPNLCZDGDRYOBC-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(2E)-3-(4-methoxyphenyl)-2-propenoyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9818442
• LogD (pH = 7.4): 0.98184544
• Log P: 0.98184544
• 摩尔折射率: 117.4102 cm^3
• 极化性: 44.079987 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: 1.01
• LOG S: -3.33
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5