(3R,4S)-1-(2-methyl-1,3-benzothiazole-5-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-amine

• ChemBase编号: 707616
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: N1(C(=O)c2cc3nc(sc3cc2)C)C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)c1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C18H19N3O2S/c1-10-3-5-16(23-10)13-8-21(9-14(13)19)18(22)12-4-6-17-15(7-12)20-11(2)24-17/h3-7,13-14H,8-9,19H2,1-2H3/t13-,14-/m0/s1
• InChIKey: DYQYQBBULWKVSS-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(2-methyl-1,3-benzothiazole-5-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(2-methyl-1,3-benzothiazole-5-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(2-methyl-1,3-benzothiazol-5-yl)carbonyl]-4-(5-methyl-2-furyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1617303
• LogD (pH = 7.4): 0.30864108
• Log P: 1.6638541
• 摩尔折射率: 92.8028 cm^3
• 极化性: 36.600792 Å^3
• 极化表面积: 72.36 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: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.77
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 2