N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 619716
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: C12(OCCC(C1)NCc1cc3c(OCCC3)cc1)CCOCC2
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C19H27NO3/c1-2-16-12-15(3-4-18(16)22-8-1)14-20-17-5-9-23-19(13-17)6-10-21-11-7-19/h3-4,12,17,20H,1-2,5-11,13-14H2
• InChIKey: HQYQMFVLCFYLHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: (3,4-dihydro-2H-chromen-6-ylmethyl)1,9-dioxaspiro[5.5]undec-4-ylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5023905
• LogD (pH = 7.4): -0.6530979
• Log P: 1.7045214
• 摩尔折射率: 90.5204 cm^3
• 极化性: 35.586945 Å^3
• 极化表面积: 39.72 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: 1
• Log P: 2.67
• LOG S: -3.54
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 3