1-{4-[(3R,4S)-3-(dimethylamino)-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 724985
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: [C@@H]1(c2oc(cc2)C)[C@H](CN(C1)C1CCN(C(=O)C)CC1)N(C)C
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N(C)C)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H29N3O2/c1-13-5-6-18(23-13)16-11-21(12-17(16)19(3)4)15-7-9-20(10-8-15)14(2)22/h5-6,15-17H,7-12H2,1-4H3/t16-,17-/m0/s1
• InChIKey: YJTKPLBJQOSABN-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3R,4S)-3-(dimethylamino)-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(3R,4S)-3-(dimethylamino)-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]piperidin-1-yl}ethanone
• 别名: (3R*,4S*)-1-(1-acetyl-4-piperidinyl)-N,N-dimethyl-4-(5-methyl-2-furyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.2366986
• LogD (pH = 7.4): -1.738464
• Log P: 0.3888235
• 摩尔折射率: 92.1413 cm^3
• 极化性: 35.623253 Å^3
• 极化表面积: 39.93 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: 0
• Log P: 1.39
• LOG S: -2.72
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 3