N-[2-(3-methoxyphenyl)ethyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 727656
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(C(C(=O)NCCc2cc(OC)ccc2)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCCc1cccc(c1)OC)CCN(CC2)C
• InChI: InChI=1S/C22H35N3O2/c1-4-12-25-17-22(9-13-24(2)14-10-22)16-20(25)21(26)23-11-8-18-6-5-7-19(15-18)27-3/h5-7,15,20H,4,8-14,16-17H2,1-3H3,(H,23,26)
• InChIKey: DJQSNHHZKFYPAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)ethyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)ethyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[2-(3-methoxyphenyl)ethyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.710516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0883317
• LogD (pH = 7.4): -1.4942586
• Log P: 2.4235108
• 摩尔折射率: 110.5759 cm^3
• 极化性: 43.278767 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.12
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7