N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 699342
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(C(=O)NCc2cc3c(OCCC3)cc2)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCc1ccc3c(c1)CCCO3)CCNCC2
• InChI: InChI=1S/C20H29N3O2/c1-23-14-20(6-8-21-9-7-20)12-17(23)19(24)22-13-15-4-5-18-16(11-15)3-2-10-25-18/h4-5,11,17,21H,2-3,6-10,12-14H2,1H3,(H,22,24)
• InChIKey: MKZABFJMSSEXGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.396514
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.6037827
• LogD (pH = 7.4): -2.357166
• Log P: 1.3569285
• 摩尔折射率: 99.1642 cm^3
• 极化性: 38.780556 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -2.99
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 3