4-(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 460351
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)C2Cc3c(OC2)cc(cc3)OC)CC2(N(CC1)C)CCNCC2
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)N1CCN(C2(C1)CCNCC2)C
• InChI: InChI=1S/C20H29N3O3/c1-22-9-10-23(14-20(22)5-7-21-8-6-20)19(24)16-11-15-3-4-17(25-2)12-18(15)26-13-16/h3-4,12,16,21H,5-11,13-14H2,1-2H3
• InChIKey: UGBBBRCTGRLJTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 4-(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 4-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-1-methyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4011245
• LogD (pH = 7.4): -1.886697
• Log P: 0.5760684
• 摩尔折射率: 100.6926 cm^3
• 极化性: 39.53719 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.49
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 2