N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 396838
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: n1c(sc2c1CCCC2)CCNC1CC2(OCC1)CCOCC2
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H28N2O2S/c1-2-4-16-15(3-1)20-17(23-16)5-9-19-14-6-10-22-18(13-14)7-11-21-12-8-18/h14,19H,1-13H2
• InChIKey: QMBKTEJMHBGRCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: 1,9-dioxaspiro[5.5]undec-4-yl[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.413629
• LogD (pH = 7.4): -0.6911786
• Log P: 1.8053172
• 摩尔折射率: 92.3779 cm^3
• 极化性: 36.2152 Å^3
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.75
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 4