(3R,4S)-1-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-4-cyclopropylpyrrolidin-3-amine

• ChemBase编号: 392406
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: N1(C(=O)c2oc(c(c2)CSCCCC)C)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: CCCCSCc1cc(oc1C)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C18H28N2O2S/c1-3-4-7-23-11-14-8-17(22-12(14)2)18(21)20-9-15(13-5-6-13)16(19)10-20/h8,13,15-16H,3-7,9-11,19H2,1-2H3/t15-,16+/m1/s1
• InChIKey: VTLSBVJHKXEFGE-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-4-cyclopropylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-4-cyclopropylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-{4-[(butylthio)methyl]-5-methyl-2-furoyl}-4-cyclopropylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.4583703
• LogD (pH = 7.4): 0.546157
• Log P: 2.5205996
• 摩尔折射率: 96.1689 cm^3
• 极化性: 37.025116 Å^3
• 极化表面积: 59.47 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: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.11
• 极化表面积: 59.47 Å^2
• 可自由旋转的化学键: 7